2,7-dimethyl-8-(10-methyl-3,6-diaza-10-azoniapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15,17,19-nonaen-11-yl)-[1]benzofuro[2,3-b]pyridine

C31H23N4O+ — CID 140861474

IUPAC2,7-dimethyl-8-(10-methyl-3,6-diaza-10-azoniapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15,17,19-nonaen-11-yl)-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(n1)oc1c(-c3ccc4c([n+]3C)C3c5ccccc5C4c4nccnc43)c(C)ccc12
InChIInChI=1S/C31H23N4O/c1-16-8-10-20-21-11-9-17(2)34-31(21)36-30(20)24(16)23-13-12-22-25-18-6-4-5-7-19(18)26(29(22)35(23)3)28-27(25)32-14-15-33-28/h4-15,25-26H,1-3H3/q+1
InChIKeyRQAZJKDXBHDWDN-UHFFFAOYSA-N
MW467.55 g/mol
LogP5.87
Rot. Bonds1

About 2,7-dimethyl-8-(10-methyl-3,6-diaza-10-azoniapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15,17,19-nonaen-11-yl)-[1]benzofuro[2,3-b]pyridine

2,7-dimethyl-8-(10-methyl-3,6-diaza-10-azoniapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15,17,19-nonaen-11-yl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 140861474) has the molecular formula C31H23N4O+ and a molecular weight of 467.55 g/mol. Its IUPAC name is 2,7-dimethyl-8-(10-methyl-3,6-diaza-10-azoniapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15,17,19-nonaen-11-yl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name2,7-dimethyl-8-(10-methyl-3,6-diaza-10-azoniapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15,17,19-nonaen-11-yl)-[1]benzofuro[2,3-b]pyridine
PubChem CID140861474
Molecular FormulaC31H23N4O+
Molecular Weight467.55 g/mol
Exact Mass467.19
IUPAC Name2,7-dimethyl-8-(10-methyl-3,6-diaza-10-azoniapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15,17,19-nonaen-11-yl)-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(n1)oc1c(-c3ccc4c([n+]3C)C3c5ccccc5C4c4nccnc43)c(C)ccc12
InChIInChI=1S/C31H23N4O/c1-16-8-10-20-21-11-9-17(2)34-31(21)36-30(20)24(16)23-13-12-22-25-18-6-4-5-7-19(18)26(29(22)35(23)3)28-27(25)32-14-15-33-28/h4-15,25-26H,1-3H3/q+1
InChIKeyRQAZJKDXBHDWDN-UHFFFAOYSA-N
XLogP5.87
TPSA55.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.55
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2,7-dimethyl-8-(10-methyl-3,6-diaza-10-azoniapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15,17,19-nonaen-11-yl)-[1]benzofuro[2,3-b]pyridine with MolForge

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Related Compounds

2,7-dimethyl-8-(3-methyl-6-aza-3-azoniapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaen-4-yl)-[1]benzofuro[2,3-b]pyridine;10-methyl-11-(2-methylphenyl)-3,6-diaza-10-azoniapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15,17,19-nonaene;2,5,7-trimethyl-8-(3-methyl-6-aza-3-azoniapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaen-4-yl)-[1]benzofuro[2,3-b]pyridine;2,6,7-trimethyl-8-(3-methyl-6-aza-3-azoniapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaen-4-yl)-[1]benzofuro[2,3-b]pyridine
CID 159898699
2,7-dimethyl-8-(14-methyl-14-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaen-15-yl)-[1]benzofuro[2,3-b]pyridine;15,17-dimethyl-14-(2-methylphenyl)-15-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaene;15-methyl-14-(2-methylphenyl)-15-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaene;15-methyl-14-(2,3,5-trimethylphenyl)-15-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaene
CID 157049855
7-methyl-8-(1-methylpyridin-1-ium-2-yl)-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 169015495
8-[4-(6,11-dimethyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 140861492
5,13-dimethyl-14-(1-methylpyrazin-1-ium-2-yl)-8,16-dioxa-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene
CID 140827950
2,7-dimethyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 158390958
2,7-dimethyl-8-[1-methyl-5-[4-(trideuteriomethyl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 157110962
8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 123539467
2,6,7-trimethyl-8-(1-methylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 140802292
8-[5-(4-cyclopentylphenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 123677171
8-[3-[2,6-bis(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 158814787
2-methyl-8-pyridin-2-yl-[1]benzofuro[2,3-b]pyridin-7-amine
CID 176956277

Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-8-(10-methyl-3,6-diaza-10-azoniapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15,17,19-nonaen-11-yl)-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 2,7-dimethyl-8-(10-methyl-3,6-diaza-10-azoniapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15,17,19-nonaen-11-yl)-[1]benzofuro[2,3-b]pyridine (CID 140861474) is 2,7-dimethyl-8-(10-methyl-3,6-diaza-10-azoniapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15,17,19-nonaen-11-yl)-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 2,7-dimethyl-8-(10-methyl-3,6-diaza-10-azoniapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15,17,19-nonaen-11-yl)-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 2,7-dimethyl-8-(10-methyl-3,6-diaza-10-azoniapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15,17,19-nonaen-11-yl)-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(n1)oc1c(-c3ccc4c([n+]3C)C3c5ccccc5C4c4nccnc43)c(C)ccc12.
What is the InChIKey of 2,7-dimethyl-8-(10-methyl-3,6-diaza-10-azoniapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15,17,19-nonaen-11-yl)-[1]benzofuro[2,3-b]pyridine?
The InChIKey is RQAZJKDXBHDWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N4O/c1-16-8-10-20-21-11-9-17(2)34-31(21)36-30(20)24(16)23-13-12-22-25-18-6-4-5-7-19(18)26(29(22)35(23)3)28-27(25)32-14-15-33-28/h4-15,25-26H,1-3H3/q+1.
What are the key properties of 2,7-dimethyl-8-(10-methyl-3,6-diaza-10-azoniapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15,17,19-nonaen-11-yl)-[1]benzofuro[2,3-b]pyridine?
2,7-dimethyl-8-(10-methyl-3,6-diaza-10-azoniapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15,17,19-nonaen-11-yl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 467.55 g/mol, XLogP of 5.87, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-8-(10-methyl-3,6-diaza-10-azoniapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15,17,19-nonaen-11-yl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 140861474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).